ChemSpider 2D Image | ONO-AE1-259 | C23H35ClO4

ONO-AE1-259

  • Molecular FormulaC23H35ClO4
  • Average mass410.975 Da
  • Monoisotopic mass410.222382 Da
  • ChemSpider ID4470747
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(5Z,9β,11α,13E,16S)-17-Allyl-9-chlor-11,16-dihydroxy-17,20-cycloprosta-5,13-dien-1-säure [German] [ACD/IUPAC Name]
(5Z,9β,11α,13E,16S)-17-Allyl-9-chloro-11,16-dihydroxy-17,20-cycloprosta-5,13-dien-1-oic acid [ACD/IUPAC Name]
17,20-Cycloprosta-5,13-dien-1-oic acid, 9-chloro-11,16-dihydroxy-17-(2-propen-1-yl)-, (5Z,9β,11α,13E,16S)- [ACD/Index Name]
Acide (5Z,9β,11α,13E,16S)-17-allyl-9-chloro-11,16-dihydroxy-17,20-cycloprosta-5,13-dién-1-oïque [French] [ACD/IUPAC Name]
ONO-AE1-259
(Z)-7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E,4S)-4-hydroxy-4-(1-prop-2-enylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid
433232-03-2 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 562.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.1±6.0 kJ/mol
Flash Point: 294.0±30.1 °C
Index of Refraction: 1.554
Molar Refractivity: 113.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 54.04
ACD/KOC (pH 5.5): 355.83
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.69
Polar Surface Area: 78 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 49.1±5.0 dyne/cm
Molar Volume: 354.3±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-014  (Modified Grain method)
    Subcooled liquid VP: 4.78E-012 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.008988
       log Kow used: 6.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77947 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.871E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.86  (KowWin est)
  Log Kaw used:  -9.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6467
   Biowin2 (Non-Linear Model)     :   0.0286
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5902  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6452  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4794
   Biowin6 (MITI Non-Linear Model):   0.0345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0927
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.37E-010 Pa (4.78E-012 mm Hg)
  Log Koa (Koawin est  ): 16.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.71E+003 
       Octanol/air (Koa) model:  3.92E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.3371 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 183.5371 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.762 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.699 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.200001 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    41.200001 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.011 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.668 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  900.9
      Log Koc:  2.955 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.750 (BCF = 56.23)
       log Kow used: 6.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.069E+008  hours   (4.455E+006 days)
    Half-Life from Model Lake : 1.167E+009  hours   (4.861E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00942         0.608        1000       
   Water     2.24            900          1000       
   Soil      29.6            1.8e+003     1000       
   Sediment  68.2            8.1e+003     0          
     Persistence Time: 3e+003 hr




                    

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